Avicine
PubChem CID: 356657
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| Compound Synonyms | CHEMBL5181238, Avicine, SCHEMBL13170174, BDBM50591665, 1,3-Benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridinium, 5-methyl-, Q63408949 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CC6CCCC6CC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | C[n+]ccccOCOc5cc9cc%13cccOCOc5cc9cc%13 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1OC2CC3CNC4C5CC6OCOC6CC5CCC4C3CC2O1 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-methyl-5,7,17,19-tetraoxa-12-azoniahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H14NO4+ |
| Scaffold Graph Node Bond Level | c1[nH+]c2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4 |
| Inchi Key | IUMDBPMWPHHBDU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | avicine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c[n+](c)C |
| Compound Name | Avicine |
| Exact Mass | 332.092 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 332.092 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1 |
| Smiles | C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788185042145